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Information card for entry 2233820
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| Coordinates | 2233820.cif |
|---|---|
| Structure factors | 2233820.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | [8-(4-Chlorobenzoyl)-2,7-dimethoxynaphthalen-1-yl](2,4,6- trimethylphenyl)methanone |
|---|---|
| Formula | C29 H25 Cl O4 |
| Calculated formula | C29 H25 Cl O4 |
| SMILES | Clc1ccc(C(=O)c2c(OC)ccc3ccc(OC)c(c23)C(=O)c2c(cc(cc2C)C)C)cc1 |
| Title of publication | [8-(4-Chlorobenzoyl)-2,7-dimethoxynaphthalen-1-yl](2,4,6-trimethylphenyl)methanone |
| Authors of publication | Muto, Toyokazu; Sasagawa, Kosuke; Okamoto, Akiko; Oike, Hideaki; Yonezawa, Noriyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o906 |
| a | 11.6017 ± 0.0002 Å |
| b | 12.3381 ± 0.0002 Å |
| c | 16.2825 ± 0.0003 Å |
| α | 90° |
| β | 90.503 ± 0.001° |
| γ | 90° |
| Cell volume | 2330.64 ± 0.07 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0572 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1127 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233820.cif 2233820.hkl |
| 181260 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/38. |
2233820.cif 2233820.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233820.cif 2233820.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233820.cif 2233820.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233820.cif 2233820.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233820.cif 2233820.hkl |
| 51072 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233820 via cif-deposit CGI script. |
2233820.cif |
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Users of the data should acknowledge the original authors of the
structural data.